Affiliated Faculty

Summary of Expertise

Theoretical chemistry, materials chemistry, electronic structure, optical excitations, spin dynamics,  two-dimensional materials, electronic transport and catalytic properties of transition metal oxides and interfaces, defect physics, solar energy conversion, quantum information science

Research Interests

My research interests focus on developing and employing advanced theoretical and computational techniques to solve problems related to energy conversion and quantum information science. Specifically we are currently interested in: 1) Optical excitation and spin dynamics – first-principles methodology development on excited-state dynamics for solids and nanostructures, in particular, from many-body perturbation theory with improved numerical efficency and accuracy, and open quantum dynamics based on ab-initio density matrix formalism with environmental couplings; 2) Polaronic transport  – study effect of dopants and structural modifications on carrier transport properties of metal oxides from first principles, especially concerning the presence of strong electron-phonon interactions; 3) Complex solid/liquid interfaces – study charge transfer and catalytic properties at solid/liquid interfaces by using implicit and explicit solvents. The key is to tightly connect theoretical and computational predictions with experimental observations, by identifying important theoretical questions whose answers will eventually provide guidance to experiments and suggestions for new materials/architecture design with superior functionalities.

Biography, Education and Training

• 2007, B.S. Chemical Physics, University of Science and Technology of China
• 2013, Ph.D. Physical Chemistry, University of California, Davis (under supervision of Prof. Giulia Galli, currently at the University of Chicago)
• 2016, Materials Postdoctoral Fellow, Joint Center for Artificial Photosynthesis - a DOE energy innovation hub, California Institute of Technology/Lawrence Berkeley National Laboratory (under supervision of Prof. William A. Goddard III at Caltech)

Honors, Awards and Grants

Alfred P. Sloan Research Fellowship - 2022

NSF CAREER award - 2022

ACS COMP OpenEye Outstanding Junior Faculty Award - 2021  

Airforce Young Investigator Research Program (YIP) Award - 2021

Nature Research Award (Shortlist) - 2020

Hellman Fellows - 2018

Selected Publications

  Group Publications 

 Google Scholar Website

• "Computational Design of Quantum Defects in Two-Dimensional Materials", Y. Ping* and T. Smart, Nature Computational Science, 1, 646, (2021). Journal Cover

• "Giant Spin Lifetime Anisotropy and Spin-Valley Locking in Silicene and Germanene from First-Principles Density-Matrix Dynamics", J. Xu, H. Takenaka, A. Habib, R. Sundararaman*, Y. Ping*, Nano Letters, 21, 9594, (2021). 

• "Ab initio Ultrafast Spin Dynamics in Solids", J. Xu, A. Habib, R. Sundararaman*, and Y. Ping*, Physical Review B, 104, 184418, (2021). Editor's Suggestions.  "A Universal Model of Spin Relaxation" Physics Magazine 

• "Intersystem Crossing and Exciton-Defect Coupling of Spin Defects in Hexagonal Boron Nitride", T. Smart, K. Li, J. Xu, Y. Ping*, Nature Parter Journal npj Computational Materials, 7, 59, (2021).  

• "Spin-phonon relaxation in disparate materials from a universal ab initio density matrix approach”, J. Xu, A. Habib, S. Kumar, F. Wu, R. Sundararaman*, and Y. Ping*, Nature Communications, 11, 2780 (2020). UCSC News  ScienceDaily Phys.org

• “Carrier recombination mechanism at defects in wide band gap two-dimensional materials from first principles”, F. Wu, T. Smart, J. Xu, Y. Ping*, Physical Review B (Rapid Communication), 100, 081407(R) (2019).

• “Dimensionality and Anisotropicity Dependence of Radiative Recombination in Nanostructured Phosphorene”, F. Wu, D. Rocca and Y. Ping*, Journal of Materials Chemistry C, 7, 12891, (2019), invited paper in Emerging Investigators issue. Cover art

• “Combining Landau-Zener Theory and Kinetic Monte Carlo Sampling for Small Polaron Mobility of Doped BiVO4 from First-principles”, F. Wu and Y. Ping*, Journal of Materials Chemistry A, 6, 20025, (2018).

• “First-principles Engineering of Charged Defects for Two-dimensional Quantum Technologies”, W. Feng, A. Galatas A., R. Sundararaman, D. Rocca, and Y. Ping*, Physical Review Materials (Rapid Communication), 1, 071001(R), (2017). (Highlighted in News of UC Santa Cruz)  

• “The Reaction Mechanism with Free Energy Barriers at Constant Potentials for the Oxygen Evolution Reaction at the IrO2 (110) Surface”, Y. Ping*, R. Nielsen, W. A. Goddard III*, Journal of the American Chemical Society, 139, 149-155, (2017).

• "Modeling Heterogeneous Interfaces for Solar Water Splitting", T. Pham*, Y.Ping* and G. Galli*, Nature Materials, 16, 401, (2017).

• “Simultaneous Enhancements in Photon Absorption and Charge Transport of BiVO4 Photoanodes for Solar Water Splitting”, T. Kim, Y. Ping, G. Galli* and K. Choi*, Nature Communications, 6, 8769, (2015). (Highlighted in News of University of Chicago)

• “Electronic Excitations in Light Absorbers for Photoelectrochemical Energy Conversion: First Principles Calculations Based on Many Body Perturbation Theory”, Y. Ping, D. Rocca and G. Galli*, Chemical Society Reviews, 42, 2437, (2013).

• "Ab-inito Calculations of Absorption Spectra of Semiconducting Nanowires within Many Body Perturbation Theory", Y. Ping*, D. Rocca, D. Lu and G. Galli, Physical Review B, 85, 035316, (2012).

Teaching Interests

Quantum Mechanics, Solid State Chemistry, Spectroscopy, Computational simulations of molecular and solid state systems